3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide

C13H20IN5O — CID 163853874

IUPAC3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide
SMILESCc1nc(C)nc(NCCNC(=O)C(I)CC2CC2)n1
InChIInChI=1S/C13H20IN5O/c1-8-17-9(2)19-13(18-8)16-6-5-15-12(20)11(14)7-10-3-4-10/h10-11H,3-7H2,1-2H3,(H,15,20)(H,16,17,18,19)
InChIKeyOWQRUUYDHDTHNI-UHFFFAOYSA-N
MW389.24 g/mol
LogP1.62
Rot. Bonds7

About 3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide

3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide (PubChem CID 163853874) has the molecular formula C13H20IN5O and a molecular weight of 389.24 g/mol. Its IUPAC name is 3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide
PubChem CID163853874
Molecular FormulaC13H20IN5O
Molecular Weight389.24 g/mol
Exact Mass389.07
IUPAC Name3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide
SMILESCc1nc(C)nc(NCCNC(=O)C(I)CC2CC2)n1
InChIInChI=1S/C13H20IN5O/c1-8-17-9(2)19-13(18-8)16-6-5-15-12(20)11(14)7-10-3-4-10/h10-11H,3-7H2,1-2H3,(H,15,20)(H,16,17,18,19)
InChIKeyOWQRUUYDHDTHNI-UHFFFAOYSA-N
XLogP1.62
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide?
The IUPAC name of 3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide (CID 163853874) is 3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide.
What is the SMILES notation for 3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide?
The canonical SMILES for 3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide is Cc1nc(C)nc(NCCNC(=O)C(I)CC2CC2)n1.
What is the InChIKey of 3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide?
The InChIKey is OWQRUUYDHDTHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN5O/c1-8-17-9(2)19-13(18-8)16-6-5-15-12(20)11(14)7-10-3-4-10/h10-11H,3-7H2,1-2H3,(H,15,20)(H,16,17,18,19).
What are the key properties of 3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide?
3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide has a molecular weight of 389.24 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-2-iodopropanamide is sourced from PubChem (CID 163853874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).